1,3-benzoxazol-6-yl-(1-methylpiperazin-2-yl)methanone

C13H15N3O2 — CID 116919736

IUPAC1,3-benzoxazol-6-yl-(1-methylpiperazin-2-yl)methanone
SMILESCN1CCNCC1C(=O)c1ccc2ncoc2c1
InChIInChI=1S/C13H15N3O2/c1-16-5-4-14-7-11(16)13(17)9-2-3-10-12(6-9)18-8-15-10/h2-3,6,8,11,14H,4-5,7H2,1H3
InChIKeyLGUOGAZCRDPPCN-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.91
Rot. Bonds2

About 1,3-benzoxazol-6-yl-(1-methylpiperazin-2-yl)methanone

1,3-benzoxazol-6-yl-(1-methylpiperazin-2-yl)methanone (PubChem CID 116919736) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1,3-benzoxazol-6-yl-(1-methylpiperazin-2-yl)methanone.

Molecular Properties

Compound Name1,3-benzoxazol-6-yl-(1-methylpiperazin-2-yl)methanone
PubChem CID116919736
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name1,3-benzoxazol-6-yl-(1-methylpiperazin-2-yl)methanone
SMILESCN1CCNCC1C(=O)c1ccc2ncoc2c1
InChIInChI=1S/C13H15N3O2/c1-16-5-4-14-7-11(16)13(17)9-2-3-10-12(6-9)18-8-15-10/h2-3,6,8,11,14H,4-5,7H2,1H3
InChIKeyLGUOGAZCRDPPCN-UHFFFAOYSA-N
XLogP0.91
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methylphenyl)-(1-methylpiperazin-2-yl)methanone
CID 116919749
(4-chlorophenyl)-(1-methylpiperazin-2-yl)methanone
CID 116919681
(1-methylpiperazin-2-yl)-(1H-pyrrol-3-yl)methanone
CID 116919723
(4-ethylphenyl)-(1-methylpiperazin-2-yl)methanone
CID 116919674
1,3-benzoxazole-6-carboxamide
CID 22245908
N-(1-azabicyclo[2.2.1]heptan-3-yl)-1,3-benzoxazole-6-carboxamide
CID 22591329
1,3-benzoxazole-6-carboxylic acid;2,2,2-trifluoroacetic acid
CID 138543085
1-(1,3-benzoxazole-6-carbonyl)piperidine-4-carboxamide
CID 110765057
N-[4-(4-methylpiperidin-1-yl)phenyl]-1,3-benzoxazole-6-carboxamide
CID 110862309
(2-methyl-1,3-benzoxazol-6-yl)-morpholin-2-ylmethanone
CID 116919555
[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-cyclobutylmethanone
CID 110803826
1-(1,3-benzoxazol-6-yl)-2,2,2-trifluoroethanone
CID 116836453

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-6-yl-(1-methylpiperazin-2-yl)methanone?
The IUPAC name of 1,3-benzoxazol-6-yl-(1-methylpiperazin-2-yl)methanone (CID 116919736) is 1,3-benzoxazol-6-yl-(1-methylpiperazin-2-yl)methanone.
What is the SMILES notation for 1,3-benzoxazol-6-yl-(1-methylpiperazin-2-yl)methanone?
The canonical SMILES for 1,3-benzoxazol-6-yl-(1-methylpiperazin-2-yl)methanone is CN1CCNCC1C(=O)c1ccc2ncoc2c1.
What is the InChIKey of 1,3-benzoxazol-6-yl-(1-methylpiperazin-2-yl)methanone?
The InChIKey is LGUOGAZCRDPPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-16-5-4-14-7-11(16)13(17)9-2-3-10-12(6-9)18-8-15-10/h2-3,6,8,11,14H,4-5,7H2,1H3.
What are the key properties of 1,3-benzoxazol-6-yl-(1-methylpiperazin-2-yl)methanone?
1,3-benzoxazol-6-yl-(1-methylpiperazin-2-yl)methanone has a molecular weight of 245.28 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-6-yl-(1-methylpiperazin-2-yl)methanone is sourced from PubChem (CID 116919736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).